Compound Detail

CHEMBL521029

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CC(=O)Nc1cc(-c2cncc(N3CCOCC3)c2)nc(-n2nc(C)cc2C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL521029
Phase	Preclinical
Structure Type	MOL
InChI Key	CPUAZCHEZPJRLH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.4

MW (Da)

2.14

ALogP

HBA

HBD

98.1

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.52

IC50 1 meas. best 6.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	8.52	8.52	3.0	1
Adenosine receptor A2a CHEMBL251	IC50	6.67	6.67	213.0	1
Adenosine receptor A1 CHEMBL226	Ki	6.66	6.66	220.0	1

Parameter	Value	Units	Species
CL	12.0	mL.min-1.kg-1	Homo sapiens
CL	150.0	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	3.0	nM	8.52	Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK2...	18947224
Adenosine receptor A2a	IC50	=	213.0	nM	6.67	Antagonist activity at human adenosine A2A receptor expressed in CHO cells asses...	18947224
Adenosine receptor A1	Ki	=	220.0	nM	6.66	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c...	18947224

PubMed	DOI	Target Context	# Activities
18947224	10.1021/jm800851u	Adenosine receptor A2a	2
18947224	10.1021/jm800851u	Liver microsomes	2
18947224	10.1021/jm800851u	Unchecked	1
18947224	10.1021/jm800851u	Adenosine receptor A1	1
18947224	10.1021/jm800851u	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine